Publications

We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden" additional fermionic degrees of freedom. These determinants are projected onto the physical Hilbert space through a constraint which is optimized, together with the single-particle orbitals, using a neural network parametrization. This construction draws inspiration from the success of hidden particle representations but overcomes the limitations associated with the mean-field treatment of the constraint often used in this context. Our construction provides an extremely expressive family of wave functions, which is proven to be universal. We apply this construction to the ground state properties of the Hubbard model on the square lattice, achieving levels of accuracy which are competitive with and in some cases superior to state-of-the-art computational methods.

The variational quantum Monte Carlo (VQMC) method received significant attention in the recent past because of its ability to overcome the curse of dimensionality inherent in many-body quantum systems. Close parallels exist between VQMC and the emerging hybrid quantum-classical computational paradigm of variational quantum algorithms. VQMC overcomes the curse of dimensionality by performing alternating steps of Monte Carlo sampling from a parametrized quantum state followed by gradient-based optimization. While VQMC has been applied to solve high-dimensional problems, it is known to be difficult to parallelize, primarily owing to the Markov Chain Monte Carlo (MCMC) sampling step. In this work, we explore the scalability of VQMC when autoregressive models, with exact sampling, are used in place of MCMC. This approach can exploit distributed-memory, shared-memory and/or GPU parallelism in the sampling task without any bottlenecks. In particular, we demonstrate the GPU-scalability of VQMC for solving up to ten-thousand dimensional combinatorial optimization problems.

We initiate the study of neural-network quantum state algorithms for analyzing continuous-variable lattice quantum systems in first quantization. A simple family of continuous-variable trial wavefunctons is introduced which naturally generalizes the restricted Boltzmann machine (RBM) wavefunction introduced for analyzing quantum spin systems. By virtue of its simplicity, the same variational Monte Carlo training algorithms that have been developed for ground state determination and time evolution of spin systems have natural analogues in the continuum. We offer a proof of principle demonstration in the context of ground state determination of a stoquastic quantum rotor Hamiltonian. Results are compared against those obtained from partial differential equation (PDE) based scalable eigensolvers. This study serves as a benchmark against which future investigation of continuous-variable neural quantum states can be compared, and points to the need to consider deep network architectures and more sophisticated training algorithms.

Understanding the physics of large cosmological surveys down to small (nonlinear) scales will significantly improve our knowledge of the Universe. Large N-body simulations have been built to obtain predictions in the non-linear regime. However, N-body simulations are computationally expensive and generate large amount of data, putting burdens on storage. These data are snapshots of the simulated Universe at different times, and fine sampling is necessary to accurately save its whole history. We employ a deep neural network model to predict the nonlinear N-body simulation at an intermediate time step given two widely separated snapshots. Our results outperform the cubic Hermite interpolation benchmark method in interpolating N-body simulations. This work can greatly reduce the storage requirement and allow us to reconstruct the cosmic history from far fewer snapshots of the universe.

Cosmologists aim to model the evolution of initially low amplitude Gaussian density fluctuations into the highly non-linear "cosmic web" of galaxies and clusters. They aim to compare simulations of this structure formation process with observations of large-scale structure traced by galaxies and infer the properties of the dark energy and dark matter that make up 95% of the universe. These ensembles of simulations of billions of galaxies are computationally demanding, so that more efficient approaches to tracing the non-linear growth of structure are needed. We build a V-Net based model that transforms fast linear predictions into fully nonlinear predictions from numerical simulations. Our NN model learns to emulate the simulations down to small scales and is both faster and more accurate than the current state-of-the-art approximate methods. It also achieves comparable accuracy when tested on universes of significantly different cosmological parameters from the one used in training. This suggests that our model generalizes well beyond our training set.

An identification is found between meta-learning and the problem of determining the ground state of a randomly generated Hamiltonian drawn from a known ensemble. A model-agnostic meta-learning approach is proposed to solve the associated learning problem and a preliminary experimental study of random Max-Cut problems indicates that the resulting Meta Variational Monte Carlo accelerates training and improves convergence.

Multivariate regression techniques are commonly applied to explore the associations between large numbers of outcomes and predictors. In real-world applications, the outcomes are often of mixed types, including continuous measurements, binary indicators, and counts, and the observations may also be incomplete. Building upon the recent advances in mixed-outcome modeling and sparse matrix factorization, generalized co-sparse factor regression (GOFAR) is proposed, which utilizes the flexible vector generalized linear model framework and encodes the outcome dependency through a sparse singular value decomposition (SSVD) of the integrated natural parameter matrix. To avoid the estimation of the notoriously difficult joint SSVD, GOFAR proposes both sequential and parallel unit-rank estimation procedures. By combining the ideas of alternating convex search and majorization–minimization, an efficient algorithm is developed to solve the sparse unit-rank problem and implemented in the R package gofar. Extensive simulation studies and two real-world applications demonstrate the effectiveness of the proposed approach.

The Bayesian approach to data analysis provides a powerful way to handle uncertainty in all observations, model parameters, and model structure using probability theory. Probabilistic programming languages make it easier to specify and fit Bayesian models, but this still leaves us with many options regarding constructing, evaluating, and using these models, along with many remaining challenges in computation. Using Bayesian inference to solve real-world problems requires not only statistical skills, subject matter knowledge, and programming, but also awareness of the decisions made in the process of data analysis. All of these aspects can be understood as part of a tangled workflow of applied Bayesian statistics. Beyond inference, the workflow also includes iterative model building, model checking, validation and troubleshooting of computational problems, model understanding, and model comparison. We review all these aspects of workflow in the context of several examples, keeping in mind that in practice we will be fitting many models for any given problem, even if only a subset of them will ultimately be relevant for our conclusions.

We study the cross correlation of damped Ly$\alpha$ systems (DLAs) and their background quasars, using the most updated DLA catalog and the Planck 2018 CMB lensing convergence field. Our measurement suggests that the DLA bias $b_{\rm DLA}$ is smaller than $3.1$, corresponding to $\log(M/M_\odot h^{-1})\leq 12.3$ at a confidence of $90\%$. These constraints are broadly consistent with Alonso et al. (2018) and previous measurements by cross-correlation between DLAs and the Ly$\alpha$ forest (e.g. Font-Ribera et al. 2012; Perez-Rafols et al. 2018). Further, our results demonstrate the potential of obtaining a more precise measurement of the halo mass of high-redshift sources using next generation CMB experiments with a higher angular resolution. The python-based codes and data products of our analysis are available at \href{https://github.com/LittleLin1999/CMB-lensingxDLA}{this https URL}.

We present the Cosmology and Astrophysics with MachinE Learning Simulations --CAMELS-- project. CAMELS is a suite of 4,233 cosmological simulations of $(25~h^{-1}{\rm Mpc})^3$ volume each: 2,184 state-of-the-art (magneto-)hydrodynamic simulations run with the AREPO and GIZMO codes, employing the same baryonic subgrid physics as the IllustrisTNG and SIMBA simulations, and 2,049 N-body simulations. The goal of the CAMELS project is to provide theory predictions for different observables as a function of cosmology and astrophysics, and it is the largest suite of cosmological (magneto-)hydrodynamic simulations designed to train machine learning algorithms. CAMELS contains thousands of different cosmological and astrophysical models by way of varying $\Omega_m$, $\sigma_8$, and four parameters controlling stellar and AGN feedback, following the evolution of more than 100 billion particles and fluid elements over a combined volume of $(400~h^{-1}{\rm Mpc})^3$. We describe the simulations in detail and characterize the large range of conditions represented in terms of the matter power spectrum, cosmic star formation rate density, galaxy stellar mass function, halo baryon fractions, and several galaxy scaling relations. We show that the IllustrisTNG and SIMBA suites produce roughly similar distributions of galaxy properties over the full parameter space but significantly different halo baryon fractions and baryonic effects on the matter power spectrum. This emphasizes the need for marginalizing over baryonic effects to extract the maximum amount of information from cosmological surveys. We illustrate the unique potential of CAMELS using several machine learning applications, including non-linear interpolation, parameter estimation, symbolic regression, data generation with Generative Adversarial Networks (GANs), dimensionality reduction, and anomaly detection.